CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182790_s0 (97759)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey XMPDAVDYIOMTLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.4996

PSA 46.53

MR 69.1538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.72323

PM7_Total_Energy_ev -2998.26196

PM7_Electronic_Energy_ev -22142.26082

PM7_Dipole_Debye 3.34466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 262.79

PM7_COSMO_Volue_cubic_ang 310.92

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -4.8705

PM7_Electronigativity_ev 4.8705

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 2.6454522415523587

OPENEYE_Name (3~{a}~{S},5~{a}~{S},9~{b}~{R})-3~{a}-hydroxy-5~{a},9-dimethyl-3-methylene-4,5,6,7,8,9~{b}-hexahydrobenzo[g]benzofuran-2-one

SMILES C12=C(CCCC1(CCC3(C2OC(=O)C3=C)O)C)C

Canonical_SMILES CC1=C2[C@H]3OC(=O)C(=C)[C@@]3(O)CC[C@@]2(CCC1)C

InChI 1/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3

InChI_3D 1S/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3/t12-,14+,15+/m1/s1

AuxInfo 1/0/N:14,5,15,7,6,8,9,10,2,3,1,11,4,12,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;s7;;s9;s1;s1s8s9;s3s10s11;s2;s12;d4;s4s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;0,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;3.3714,2.0003,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;2.853,.0684,0;2.3519,.9338,0;3.0352,.7517,0;3.7769,2.2928,0;

Duplicates ChEBI182790_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	XMPDAVDYIOMTLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.4996
PSA	46.53
MR	69.1538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.72323
PM7_Total_Energy_ev	-2998.26196
PM7_Electronic_Energy_ev	-22142.26082
PM7_Dipole_Debye	3.34466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	262.79
PM7_COSMO_Volue_cubic_ang	310.92
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-4.8705
PM7_Electronigativity_ev	4.8705
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	2.6454522415523587
OPENEYE_Name	(3~{a}~{S},5~{a}~{S},9~{b}~{R})-3~{a}-hydroxy-5~{a},9-dimethyl-3-methylene-4,5,6,7,8,9~{b}-hexahydrobenzo[g]benzofuran-2-one
SMILES	C12=C(CCCC1(CCC3(C2OC(=O)C3=C)O)C)C
Canonical_SMILES	CC1=C2[C@H]3OC(=O)C(=C)[C@@]3(O)CC[C@@]2(CCC1)C
InChI	1/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3
InChI_3D	1S/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3/t12-,14+,15+/m1/s1
AuxInfo	1/0/N:14,5,15,7,6,8,9,10,2,3,1,11,4,12,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s2;s6;s7;;s9;s1;s1s8s9;s3s10s11;s2;s12;d4;s4s11;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s18;/rC:1.7358,1.0056,0;.8679,1.5134,0;4.224,1.6775,0;3.817,2.5999,0;5.2015,1.4663,0;0,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;.8679,2.5134,0;2.6025,.5011,0;4.3198,3.4643,0;2.814,2.4976,0;3.3714,2.0003,0;5.5372,1.8368,0;5.3544,.9903,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.1963,1.8057,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;2.853,.0684,0;2.3519,.9338,0;3.0352,.7517,0;3.7769,2.2928,0;
Duplicates	ChEBI182790_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182790_s0.sdf